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Information card for entry 4513792
Preview
| Coordinates | 4513792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1:1 theophylline pyrazinamide cocrystal Form I |
|---|---|
| Formula | C12 H13 N7 O3 |
| Calculated formula | C12 H13 N7 O3 |
| SMILES | N1(C(=O)N(c2c(C1=O)[nH]cn2)C)C.O=C(c1nccnc1)N |
| Title of publication | Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals |
| Authors of publication | Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| a | 13.4545 ± 0.0015 Å |
| b | 13.288 ± 0.0019 Å |
| c | 7.62149 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1362.6 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor R(I) for significantly intense reflections | 0.01 |
| Goodness-of-fit parameter for all reflections | 5.235 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171809 (current) | 2016-01-01 | cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script. |
4513792.cif |
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